tert-butyl N-[(3S)-1-hydroxy-2-oxoazetidin-3-yl]carbamate

• ChemBase ID: 162512
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: C1(=O)[C@H](CN1O)NC(=O)OC(C)(C)C
• Canonical SMILES: ON1C[C@@H](C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14N2O4/c1-8(2,3)14-7(12)9-5-4-10(13)6(5)11/h5,13H,4H2,1-3H3,(H,9,12)/t5-/m0/s1
• InChIKey: RIBKFUFXCHRYDR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-1-hydroxy-2-oxoazetidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1-hydroxy-2-oxoazetidin-3-yl]carbamate
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-1-hydroxy-2-azetidinone; (S)-(1-Hydroxy-2-oxo-3-azetidinyl)carbamic Acid 1,1-Dimethylethyl Ester; (S)-3-(N-Boc-amino)-1-hydroxy-2-azetidinone

Database IDs

• CAS Number: 71405-01-1
• PubChem SID: 162256647
• PubChem CID: 12593599

CALCULATED PROPERTIES

• Acid pKa: 8.057316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20259194
• LogD (pH = 7.4): -0.28740048
• Log P: -0.2013951
• Molar Refractivity: 47.1362 cm^3
• Polarizability: 18.630192 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid